(Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

C27H20IrNO3- — CID 154625632

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
SMILESCC(=O)/C=C(/C)O.O=C1c2ccccc2-c2cccc3c(-c4[c-]cccc4)ncc1c23.[Ir]
InChIInChI=1S/C22H12NO.C5H8O2.Ir/c24-22-17-10-5-4-9-15(17)16-11-6-12-18-20(16)19(22)13-23-21(18)14-7-2-1-3-8-14;1-4(6)3-5(2)7;/h1-7,9-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyBQJSPNYGCIDUQL-LWFKIUJUSA-N
MW598.68 g/mol
LogP5.95
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

(Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one (PubChem CID 154625632) has the molecular formula C27H20IrNO3- and a molecular weight of 598.68 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
PubChem CID154625632
Molecular FormulaC27H20IrNO3-
Molecular Weight598.68 g/mol
Exact Mass599.11
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
SMILESCC(=O)/C=C(/C)O.O=C1c2ccccc2-c2cccc3c(-c4[c-]cccc4)ncc1c23.[Ir]
InChIInChI=1S/C22H12NO.C5H8O2.Ir/c24-22-17-10-5-4-9-15(17)16-11-6-12-18-20(16)19(22)13-23-21(18)14-7-2-1-3-8-14;1-4(6)3-5(2)7;/h1-7,9-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyBQJSPNYGCIDUQL-LWFKIUJUSA-N
XLogP5.95
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.68
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
(Z)-4-hydroxypent-3-en-2-one;iridium;3-phenylindeno[2,1-f]quinolin-11-one
CID 154625724
4-hydroxypent-3-en-2-one;phenylbenzene;platinum(2+)
CID 158441264
iridium;4-phenyl-1-phenylisoquinoline
CID 58240172
(Z)-4-hydroxypent-3-en-2-one;iridium;6-methyl-4-phenylthieno[3,2-c]pyridine
CID 155785071
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
8-cyclopropyl-7,7-dimethyl-6-phenylindeno[2,1-c]quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 167354689
bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590
(Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine
CID 155629226
4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine)
CID 158242954
5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine
CID 159349162
(Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene
CID 171734635

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one (CID 154625632) is (Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one is CC(=O)/C=C(/C)O.O=C1c2ccccc2-c2cccc3c(-c4[c-]cccc4)ncc1c23.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
The InChIKey is BQJSPNYGCIDUQL-LWFKIUJUSA-N. The full InChI is InChI=1S/C22H12NO.C5H8O2.Ir/c24-22-17-10-5-4-9-15(17)16-11-6-12-18-20(16)19(22)13-23-21(18)14-7-2-1-3-8-14;1-4(6)3-5(2)7;/h1-7,9-13H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
(Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one has a molecular weight of 598.68 g/mol, XLogP of 5.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one is sourced from PubChem (CID 154625632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).